1-[4-[3,5,7-tris(4-imidazol-1-ylphenyl)-1-adamantyl]phenyl]imidazole

C46H40N8 — CID 102429666

IUPAC1-[4-[3,5,7-tris(4-imidazol-1-ylphenyl)-1-adamantyl]phenyl]imidazole
SMILESc1cn(-c2ccc(C34CC5(c6ccc(-n7ccnc7)cc6)CC(c6ccc(-n7ccnc7)cc6)(C3)CC(c3ccc(-n6ccnc6)cc3)(C4)C5)cc2)cn1
InChIInChI=1S/C46H40N8/c1-9-39(51-21-17-47-31-51)10-2-35(1)43-25-44(36-3-11-40(12-4-36)52-22-18-48-32-52)28-45(26-43,37-5-13-41(14-6-37)53-23-19-49-33-53)30-46(27-43,29-44)38-7-15-42(16-8-38)54-24-20-50-34-54/h1-24,31-34H,25-30H2
InChIKeyGQKAIPXHQWBEAP-UHFFFAOYSA-N
MW704.88 g/mol
LogP8.86
Rot. Bonds8

About 1-[4-[3,5,7-tris(4-imidazol-1-ylphenyl)-1-adamantyl]phenyl]imidazole

1-[4-[3,5,7-tris(4-imidazol-1-ylphenyl)-1-adamantyl]phenyl]imidazole (PubChem CID 102429666) has the molecular formula C46H40N8 and a molecular weight of 704.88 g/mol. Its IUPAC name is 1-[4-[3,5,7-tris(4-imidazol-1-ylphenyl)-1-adamantyl]phenyl]imidazole.

Molecular Properties

Compound Name1-[4-[3,5,7-tris(4-imidazol-1-ylphenyl)-1-adamantyl]phenyl]imidazole
PubChem CID102429666
Molecular FormulaC46H40N8
Molecular Weight704.88 g/mol
Exact Mass704.34
IUPAC Name1-[4-[3,5,7-tris(4-imidazol-1-ylphenyl)-1-adamantyl]phenyl]imidazole
SMILESc1cn(-c2ccc(C34CC5(c6ccc(-n7ccnc7)cc6)CC(c6ccc(-n7ccnc7)cc6)(C3)CC(c3ccc(-n6ccnc6)cc3)(C4)C5)cc2)cn1
InChIInChI=1S/C46H40N8/c1-9-39(51-21-17-47-31-51)10-2-35(1)43-25-44(36-3-11-40(12-4-36)52-22-18-48-32-52)28-45(26-43,37-5-13-41(14-6-37)53-23-19-49-33-53)30-46(27-43,29-44)38-7-15-42(16-8-38)54-24-20-50-34-54/h1-24,31-34H,25-30H2
InChIKeyGQKAIPXHQWBEAP-UHFFFAOYSA-N
XLogP8.86
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.88
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5,7-tris(4-imidazol-1-ylphenyl)-1-adamantyl]phenyl]imidazole?
The IUPAC name of 1-[4-[3,5,7-tris(4-imidazol-1-ylphenyl)-1-adamantyl]phenyl]imidazole (CID 102429666) is 1-[4-[3,5,7-tris(4-imidazol-1-ylphenyl)-1-adamantyl]phenyl]imidazole.
What is the SMILES notation for 1-[4-[3,5,7-tris(4-imidazol-1-ylphenyl)-1-adamantyl]phenyl]imidazole?
The canonical SMILES for 1-[4-[3,5,7-tris(4-imidazol-1-ylphenyl)-1-adamantyl]phenyl]imidazole is c1cn(-c2ccc(C34CC5(c6ccc(-n7ccnc7)cc6)CC(c6ccc(-n7ccnc7)cc6)(C3)CC(c3ccc(-n6ccnc6)cc3)(C4)C5)cc2)cn1.
What is the InChIKey of 1-[4-[3,5,7-tris(4-imidazol-1-ylphenyl)-1-adamantyl]phenyl]imidazole?
The InChIKey is GQKAIPXHQWBEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N8/c1-9-39(51-21-17-47-31-51)10-2-35(1)43-25-44(36-3-11-40(12-4-36)52-22-18-48-32-52)28-45(26-43,37-5-13-41(14-6-37)53-23-19-49-33-53)30-46(27-43,29-44)38-7-15-42(16-8-38)54-24-20-50-34-54/h1-24,31-34H,25-30H2.
What are the key properties of 1-[4-[3,5,7-tris(4-imidazol-1-ylphenyl)-1-adamantyl]phenyl]imidazole?
1-[4-[3,5,7-tris(4-imidazol-1-ylphenyl)-1-adamantyl]phenyl]imidazole has a molecular weight of 704.88 g/mol, XLogP of 8.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5,7-tris(4-imidazol-1-ylphenyl)-1-adamantyl]phenyl]imidazole is sourced from PubChem (CID 102429666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).